SM 40:9;3O

SpectraBase Compound ID	C09agBP2tSM
InChI	InChI=1S/C45H75N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(49)46-42(41-54-55(51,52)53-40-39-47(3,4)5)45(50)43(48)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26,28-29,31-32,34,42-43,45,48,50H,6,11-13,18-19,22,25,27,30,33,35-41H2,1-5H3,(H-,46,49,51,52)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,28-26-,31-29+,34-32-
InChIKey	DHVPYMLDPJYHGU-GKIKZWDBNA-N Google Search
Mol Weight	787.1 g/mol
Molecular Formula	C45H75N2O7P
Exact Mass	786.53119 g/mol

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SpectraBase Spectrum ID	65WDQ8TjrHk
Name	SM 40:9;3O
Classification	Sphingolipids [SP]
Comments	Sphingomyelin
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	786.531189754 u
Formula	C45H75N2O7P
InChI	InChI=1S/C45H75N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(49)46-42(41-54-55(51,52)53-40-39-47(3,4)5)45(50)43(48)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h7-10,14-17,20-21,23-24,26,28-29,31-32,34,42-43,45,48,50H,6,11-13,18-19,22,25,27,30,33,35-41H2,1-5H3,(H-,46,49,51,52)/b9-7+,10-8-,16-14-,17-15+,21-20-,24-23-,28-26-,31-29+,34-32-
InChIKey	DHVPYMLDPJYHGU-GKIKZWDBNA-N
Ion Polarity	N
Literature Reference	Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163.
Literature Reference DOI	https://doi.org/10.1038/s41587-020-0531-2
Precursor Ion	[M+CH3COO]-
SMILES	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\C
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES